PC-Compounds ::= {
{
id {
id cid 60188092
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58
},
element {
o,
o,
o,
o,
o,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
18,
18,
19,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
28,
30,
30,
31,
31,
32,
33,
33
},
aid2 {
10,
14,
8,
20,
19,
27,
33,
29,
33,
9,
11,
15,
16,
19,
47,
17,
10,
12,
34,
11,
35,
36,
37,
13,
38,
39,
14,
40,
41,
16,
42,
17,
43,
44,
45,
46,
18,
20,
48,
21,
22,
23,
24,
25,
26,
27,
49,
28,
50,
30,
51,
31,
52,
29,
29,
53,
32,
54,
32,
55,
56,
57,
58
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 6,
top 10,
bottom 12,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 1,
top 9,
bottom 11,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 13,
bottom 16,
below 42,
parity clockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58
},
conformers {
{
x {
{ 99606, 10, -4 },
{ 50554, 10, -4 },
{ 134247, 10, -4 },
{ 16969, 10, -3 },
{ 16969, 10, -3 },
{ 80863, 10, -4 },
{ 125587, 10, -4 },
{ 60539, 10, -4 },
{ 90946, 10, -4 },
{ 90946, 10, -4 },
{ 80863, 10, -4 },
{ 99606, 10, -4 },
{ 108266, 10, -4 },
{ 108266, 10, -4 },
{ 73806, 10, -4 },
{ 116926, 10, -4 },
{ 64142, 10, -4 },
{ 56383, 10, -4 },
{ 134247, 10, -4 },
{ 47985, 10, -4 },
{ 142907, 10, -4 },
{ 38657, 10, -4 },
{ 151567, 10, -4 },
{ 142907, 10, -4 },
{ 37113, 10, -4 },
{ 30872, 10, -4 },
{ 160228, 10, -4 },
{ 151567, 10, -4 },
{ 160228, 10, -4 },
{ 27784, 10, -4 },
{ 21544, 10, -4 },
{ 2, 10, 0 },
{ 175526, 10, -4 },
{ 88762, 10, -4 },
{ 88762, 10, -4 },
{ 8088, 10, -3 },
{ 74663, 10, -4 },
{ 9562, 10, -3 },
{ 103591, 10, -4 },
{ 110387, 10, -4 },
{ 114372, 10, -4 },
{ 108266, 10, -4 },
{ 71198, 10, -4 },
{ 78892, 10, -4 },
{ 120912, 10, -4 },
{ 112941, 10, -4 },
{ 125587, 10, -4 },
{ 5672, 10, -3 },
{ 151567, 10, -4 },
{ 137538, 10, -4 },
{ 41939, 10, -4 },
{ 3183, 10, -3 },
{ 151567, 10, -4 },
{ 26827, 10, -4 },
{ 16718, 10, -4 },
{ 14216, 10, -4 },
{ 180135, 10, -4 },
{ 180135, 10, -4 }
},
y {
{ 13762, 10, -4 },
{ 2988, 10, -4 },
{ 23762, 10, -4 },
{ 1181, 10, -3 },
{ -4285, 10, -4 },
{ -1279, 10, -4 },
{ 8762, 10, -4 },
{ 3532, 10, -4 },
{ -1238, 10, -4 },
{ 8762, 10, -4 },
{ 8804, 10, -4 },
{ -6238, 10, -4 },
{ -1238, 10, -4 },
{ 8762, 10, -4 },
{ -8365, 10, -4 },
{ 13762, 10, -4 },
{ -5796, 10, -4 },
{ -12106, 10, -4 },
{ 13762, 10, -4 },
{ -6676, 10, -4 },
{ 8762, 10, -4 },
{ -10279, 10, -4 },
{ 13762, 10, -4 },
{ -1238, 10, -4 },
{ -20159, 10, -4 },
{ -4002, 10, -4 },
{ 8762, 10, -4 },
{ -6238, 10, -4 },
{ -1238, 10, -4 },
{ -23762, 10, -4 },
{ -7605, 10, -4 },
{ -17485, 10, -4 },
{ 3762, 10, -4 },
{ -9453, 10, -4 },
{ 16977, 10, -4 },
{ 15004, 10, -4 },
{ 8812, 10, -4 },
{ -10987, 10, -4 },
{ -10987, 10, -4 },
{ -7064, 10, -4 },
{ -161, 10, -4 },
{ 14962, 10, -4 },
{ -13989, 10, -4 },
{ -1191, 10, -3 },
{ 18512, 10, -4 },
{ 18512, 10, -4 },
{ 2562, 10, -4 },
{ -18296, 10, -4 },
{ 19962, 10, -4 },
{ -4338, 10, -4 },
{ -24051, 10, -4 },
{ 2124, 10, -4 },
{ -12438, 10, -4 },
{ -29888, 10, -4 },
{ -3713, 10, -4 },
{ -19719, 10, -4 },
{ -385, 10, -4 },
{ 791, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
8,
9,
10,
14,
17,
18,
21,
21,
22,
22,
23,
24,
25,
26,
27,
28,
30,
31
},
aid2 {
8,
20,
17,
34,
35,
16,
18,
20,
23,
24,
25,
26,
27,
28,
30,
31,
29,
29,
32,
32
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 689, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 6
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371E07B38000000000000000000000000005801624000003460
8000000016004801D000001E00140000000C3CE19E07308E93D00400A903A57252008208002422
002898A13EECDA1F663A84B59BB731AA66D6199EE9C7BEDCB2CE20000100000040004000020000
008000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[[(1R,3S,6R)-7-[(5-phenylisoxazol-3-yl)methyl]-2-oxa-7-a
zabicyclo[4.2.0]octan-3-yl]methyl]-1,3-benzodioxole-5-carboxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[[(1R,3S,6R)-7-[(5-phenyl-3-isoxazolyl)methyl]-2-oxa-7-a
zabicyclo[4.2.0]octan-3-yl]methyl]-1,3-benzodioxole-5-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[[(1R,3S,6R)-7-[(5-phenyl-1,
2-oxazol-3-yl)methyl]-2-oxa-7-azabicyclo[4.2.0]octan-3-yl]methyl]-1,3-benzodio
xole-5-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[[(1R,3S,6R)-7-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-oxa-
7-azabicyclo[4.2.0]octan-3-yl]methyl]-1,3-benzodioxole-5-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[[(1R,3S,6R)-7-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-oxa-
7-azabicyclo[4.2.0]octan-3-yl]methyl]-1,3-benzodioxole-5-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[[(1R,3S,6R)-7-[(5-phenylisoxazol-3-yl)methyl]-2-oxa-7-a
zabicyclo[4.2.0]octan-3-yl]methyl]-piperonylamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C25H25N3O5/c29-25(17-6-9-21-23(10-17)31-15-30-21)
26-12-19-7-8-20-24(32-19)14-28(20)13-18-11-22(33-27-18)16-4-2-1-3-5-16/h1-6,9-
11,19-20,24H,7-8,12-15H2,(H,26,29)/t19-,20+,24+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DTAAIQNCHKUQGI-DCLXLUIPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 3, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "447.17942091"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H25N3O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "447.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC2C(CN2CC3=NOC(=C3)C4=CC=CC=C4)OC1CNC(=O)C5=CC6=C(C=C5)
OCO6"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C[C@@H]2[C@@H](CN2CC3=NOC(=C3)C4=CC=CC=C4)O[C@@H]1CNC(=O
)C5=CC6=C(C=C5)OCO6"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 861, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "447.17942091"
}
},
count {
heavy-atom 33,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}